CID 1887339

569322-93-6

Structural Information

Molecular Formula
C22H14BrF3N2OS
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC3=CC(=CC=C3)C(F)(F)F)C4=CC=C(C=C4)Br
InChI
InChI=1S/C22H14BrF3N2OS/c23-16-8-10-17(11-9-16)28-20(29)18-6-1-2-7-19(18)27-21(28)30-13-14-4-3-5-15(12-14)22(24,25)26/h1-12H,13H2
InChIKey
WCUJTFQYGHCBIJ-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.99622 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.00350 201.5
[M+Na]+ 512.98544 215.0
[M-H]- 488.98894 208.4
[M+NH4]+ 508.03004 212.0
[M+K]+ 528.95938 199.4
[M+H-H2O]+ 472.99348 196.3
[M+HCOO]- 534.99442 210.5
[M+CH3COO]- 549.01007 211.7
[M+Na-2H]- 510.97089 204.9
[M]+ 489.99567 220.0
[M]- 489.99677 220.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.